ethyl 2-(2-methyl-5-oxo-1,4-diazepan-1-yl)acetate

• ChemBase编号: 822862
• 分子式: C10H18N2O3
• 平均质量: 214.26152
• 单一同位素质量: 214.13174245
• SMILES: N1(CC(=O)OCC)CCC(=O)NCC1C
• Canonical SMILES: CCOC(=O)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C10H18N2O3/c1-3-15-10(14)7-12-5-4-9(13)11-6-8(12)2/h8H,3-7H2,1-2H3,(H,11,13)
• InChIKey: UAHFSKXHLQBBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-methyl-5-oxo-1,4-diazepan-1-yl)acetate
• IUPAC传统名: ethyl 2-(2-methyl-5-oxo-1,4-diazepan-1-yl)acetate
• 别名: ethyl (2-methyl-5-oxo-1,4-diazepan-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 14.516346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4873546
• LogD (pH = 7.4): -0.5032277
• Log P: -0.45236564
• 摩尔折射率: 55.5431 cm^3
• 极化性: 21.962282 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4